Quantum-chemical study of nitrogen and magnesium co-doping in α-Cr<inf>2</inf>O<inf>3</inf>

Abstract:

Study of corundum-type chromium oxide (α-Cr2O3) crystal doped with the nitrogen and magnesium impurities has been carried out through the use of first-principles calculations based on the density functional theory (DFT) and generalized gradient approximation (GGA). Three cases corresponding different impurity-impurity distances have been considered. Structural, electronic and magnetic properties have been studied for all co-doping cases. The p-type electrical conductivity was found when distance between the Mg and N atoms is equal to 4.10 Å. The results obtained are consistent with the available experimental data.

Año de publicación:

2016

Keywords:

• magnetism
• p-type conductivity
• Microstructure
• α-Cr O 2 3
• dft+u

Fuente:

scopus